tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate

C24H30N4O5 — CID 168546874

IUPACtert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C24H30N4O5/c1-15-12-17(28-14-16(13-25)20(26)21(28)22(29)31-5)6-7-19(15)32-18-8-10-27(11-9-18)23(30)33-24(2,3)4/h6-7,12,14,18H,8-11,26H2,1-5H3
InChIKeyWBFGCMHSNONUNZ-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate (PubChem CID 168546874) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate
PubChem CID168546874
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Nametert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C24H30N4O5/c1-15-12-17(28-14-16(13-25)20(26)21(28)22(29)31-5)6-7-19(15)32-18-8-10-27(11-9-18)23(30)33-24(2,3)4/h6-7,12,14,18H,8-11,26H2,1-5H3
InChIKeyWBFGCMHSNONUNZ-UHFFFAOYSA-N
XLogP3.80
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-fluorophenoxy]piperidine-1-carboxylate
CID 168548297
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate
CID 168547971
tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromoanilino]piperidine-1-carboxylate
CID 168547859
methyl 3-amino-4-cyano-1-(4-cyclopentyloxy-3-fluorophenyl)pyrrole-2-carboxylate
CID 168548303
tert-butyl 3-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]piperidine-1-carboxylate
CID 168546853
tert-butyl 4-[[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)anilino]methyl]piperidine-1-carboxylate
CID 168548121
tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate
CID 168548161
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate
CID 169338554
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate (CID 168546874) is tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate?
The InChIKey is WBFGCMHSNONUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-15-12-17(28-14-16(13-25)20(26)21(28)22(29)31-5)6-7-19(15)32-18-8-10-27(11-9-18)23(30)33-24(2,3)4/h6-7,12,14,18H,8-11,26H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 168546874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).